GENERAL INFO

Title: 000156438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 4 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -682.681353500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0502 4.6389 -0.3989 5.0874

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7991 -93.0237 -92.4676 4.8841 0.8597 1.2903

JOB |

Energies

Energy Value Units
SCF Done: -682.681370229 Eh
Zero-point correction 0.232573 Eh
Thermal correction to Energy 0.247112 Eh
Thermal correction to Enthalpy 0.248056 Eh
Thermal correction to Gibbs Free Energy 0.188811 Eh
Sum of electronic and zero-point Energies -682.448797 Eh
Sum of electronic and thermal Energies -682.434258 Eh
Sum of electronic and thermal Enthalpies -682.433314 Eh
Sum of electronic and thermal Free Energies -682.492559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0614 4.6511 -0.0433 5.0876

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7826 -94.2674 -92.1856 6.0676 1.7945 1.2547

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